Molecular orbital calculations on transition metal clusters |
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Authors: | M C dos Santos J Albino O de Aguiar |
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Institution: | 1. Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires Notre-Dame de la Paix, B-5000, Namur, Belgium 3. Kamerlingh Onnes Laboratorium der Rijksuniversiteit Leiden, Postbus 9506, NL-2300 RA, Leiden, The Netherlands
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Abstract: | Transition metal clusters have been subject of experimental and theoretical interest due to their catalytic activity, as well as their unusual physical properties. Semi-empirical extended Hückel molecular orbital calculations are presented for a series of small metal clusters with nuclearity ranging from 3 to 6. Naked and carbonylated clusters of Fe, Ru, and Os are studied. The charge transfer between ligands shell and metal core is found to be a function of nuclearity, CO coordination and the chemical species forming the bare cluster. The observed magnetic properties of these systems are discussed in terms of their electronic structure and CO-metal charge transfer. |
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